REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ibu_1_B DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.953 175.800 0.256 0.000 0.967 83 F CA 0.000 58.126 58.000 0.209 0.000 1.383 83 F CB 0.000 39.074 39.000 0.124 0.000 1.145 84 T N 0.695 115.451 114.554 0.337 0.000 2.949 84 T HA 0.610 4.960 4.350 0.000 0.000 0.300 84 T C -0.036 174.778 174.700 0.189 0.000 0.988 84 T CA -0.432 61.821 62.100 0.256 0.000 0.993 84 T CB 1.492 70.409 68.868 0.083 0.000 0.984 84 T HN 0.922 nan 8.240 nan 0.000 0.442 85 G N 1.020 109.912 108.800 0.154 0.000 3.099 85 G HA2 0.480 4.440 3.960 0.000 0.000 0.151 85 G HA3 0.480 4.440 3.960 0.000 0.000 0.151 85 G C 1.524 176.465 174.900 0.068 0.000 1.265 85 G CA 0.025 45.178 45.100 0.089 0.000 0.981 85 G HN 0.655 nan 8.290 nan 0.000 0.601 86 V N -1.639 118.296 119.914 0.035 0.000 2.392 86 V HA -0.146 3.974 4.120 0.000 0.000 0.249 86 V C 2.103 178.216 176.094 0.032 0.000 1.059 86 V CA 2.327 64.641 62.300 0.024 0.000 1.051 86 V CB -1.057 30.770 31.823 0.006 0.000 0.658 86 V HN 0.541 nan 8.190 nan 0.000 0.455 87 Q N 1.392 121.217 119.800 0.042 0.000 2.373 87 Q HA 0.354 4.694 4.340 0.000 0.000 0.206 87 Q C 0.994 177.039 176.000 0.075 0.000 0.942 87 Q CA 0.423 56.255 55.803 0.048 0.000 0.953 87 Q CB 0.122 28.887 28.738 0.045 0.000 1.022 87 Q HN 0.806 nan 8.270 nan 0.000 0.502 88 G N 0.443 109.295 108.800 0.086 0.000 2.434 88 G HA2 0.688 4.648 3.960 0.000 0.000 0.330 88 G HA3 0.688 4.648 3.960 0.000 0.000 0.330 88 G C -0.762 174.186 174.900 0.080 0.000 1.155 88 G CA -0.557 44.611 45.100 0.114 0.000 0.917 88 G HN 0.082 nan 8.290 nan 0.000 0.493 89 R N -0.061 120.488 120.500 0.083 0.000 2.522 89 R HA 0.355 4.695 4.340 0.000 0.000 0.273 89 R C -1.575 174.757 176.300 0.053 0.000 1.133 89 R CA -0.633 55.492 56.100 0.041 0.000 0.969 89 R CB 2.626 32.923 30.300 -0.006 0.000 1.235 89 R HN 0.385 nan 8.270 nan 0.000 0.433 90 V N 5.211 125.166 119.914 0.068 0.000 2.370 90 V HA 0.350 4.470 4.120 0.000 0.000 0.279 90 V C 0.590 176.677 176.094 -0.011 0.000 1.029 90 V CA -0.649 61.700 62.300 0.080 0.000 0.870 90 V CB 1.420 33.377 31.823 0.224 0.000 0.984 90 V HN 0.616 nan 8.190 nan 0.000 0.451 91 I N 5.361 125.890 120.570 -0.069 0.000 2.664 91 I HA 0.316 4.486 4.170 0.000 0.000 0.284 91 I C 1.431 177.474 176.117 -0.123 0.000 1.154 91 I CA 1.480 62.680 61.300 -0.168 0.000 1.402 91 I CB -0.058 37.810 38.000 -0.220 0.000 1.395 91 I HN 0.948 nan 8.210 nan 0.000 0.545 92 G N 5.175 113.889 108.800 -0.144 0.000 2.424 92 G HA2 -0.349 3.611 3.960 0.000 0.000 0.207 92 G HA3 -0.349 3.611 3.960 0.000 0.000 0.207 92 G C 0.534 175.373 174.900 -0.102 0.000 1.061 92 G CA 0.381 45.418 45.100 -0.105 0.000 0.657 92 G HN 0.557 nan 8.290 nan 0.000 0.508 93 Y N 1.829 121.974 120.300 -0.258 0.000 2.301 93 Y HA 0.323 4.873 4.550 -0.000 0.000 0.295 93 Y C 2.303 177.981 175.900 -0.369 0.000 1.126 93 Y CA 2.288 60.153 58.100 -0.392 0.000 1.154 93 Y CB 0.354 38.478 38.460 -0.560 0.000 1.075 93 Y HN 0.303 nan 8.280 nan 0.000 0.534 94 D N 0.364 120.621 120.400 -0.239 0.000 2.338 94 D HA 0.114 4.754 4.640 0.000 0.000 0.224 94 D C 0.183 176.347 176.300 -0.225 0.000 0.967 94 D CA 1.263 55.101 54.000 -0.271 0.000 0.896 94 D CB 0.335 41.053 40.800 -0.136 0.000 1.028 94 D HN 0.415 nan 8.370 nan 0.000 0.493 95 I N -2.941 117.509 120.570 -0.199 0.000 2.910 95 I HA 0.392 4.562 4.170 0.000 0.000 0.310 95 I C -0.673 175.289 176.117 -0.257 0.000 1.043 95 I CA -1.359 59.806 61.300 -0.225 0.000 1.053 95 I CB 1.703 39.557 38.000 -0.244 0.000 1.242 95 I HN -0.251 nan 8.210 nan 0.000 0.452 96 L N 1.467 122.523 121.223 -0.278 0.000 3.739 96 L HA -0.199 4.141 4.340 0.000 0.000 0.442 96 L C 0.637 177.414 176.870 -0.156 0.000 1.241 96 L CA 1.109 55.792 54.840 -0.262 0.000 0.819 96 L CB -1.521 40.256 42.059 -0.471 0.000 1.679 96 L HN 0.778 nan 8.230 nan 0.000 0.889 97 R N 0.438 120.853 120.500 -0.140 0.000 2.449 97 R HA 0.301 4.641 4.340 0.000 0.000 0.296 97 R C 0.695 176.960 176.300 -0.058 0.000 1.047 97 R CA 0.695 56.719 56.100 -0.127 0.000 1.018 97 R CB 0.694 30.888 30.300 -0.176 0.000 0.962 97 R HN 0.395 nan 8.270 nan 0.000 0.428 98 S N 5.138 120.815 115.700 -0.038 0.000 2.545 98 S HA 0.236 4.706 4.470 0.000 0.000 0.275 98 S C -1.672 172.930 174.600 0.004 0.000 1.299 98 S CA -1.500 56.706 58.200 0.010 0.000 1.048 98 S CB 1.458 64.679 63.200 0.035 0.000 0.938 98 S HN 0.554 nan 8.310 nan 0.000 0.496 99 P HA -0.123 nan 4.420 nan 0.000 0.215 99 P C 1.159 178.483 177.300 0.039 0.000 1.157 99 P CA 1.258 64.369 63.100 0.019 0.000 0.874 99 P CB 0.016 31.733 31.700 0.029 0.000 0.790 100 E N -0.541 119.696 120.200 0.062 0.000 2.164 100 E HA -0.192 4.158 4.350 0.000 0.000 0.206 100 E C 1.984 178.665 176.600 0.136 0.000 1.032 100 E CA 1.189 57.648 56.400 0.098 0.000 0.832 100 E CB -1.601 28.167 29.700 0.114 0.000 0.742 100 E HN 0.047 nan 8.360 nan 0.000 0.460 101 V N 1.044 121.031 119.914 0.122 0.000 2.252 101 V HA -0.321 3.799 4.120 0.000 0.000 0.249 101 V C 1.441 177.645 176.094 0.183 0.000 1.056 101 V CA 2.509 64.917 62.300 0.181 0.000 1.022 101 V CB -0.632 31.192 31.823 0.001 0.000 0.641 101 V HN 0.290 nan 8.190 nan 0.000 0.445 102 D N -1.085 119.368 120.400 0.087 0.000 2.289 102 D HA -0.044 4.596 4.640 0.000 0.000 0.207 102 D C 2.130 178.494 176.300 0.106 0.000 0.966 102 D CA 0.313 54.365 54.000 0.087 0.000 0.868 102 D CB -0.143 40.675 40.800 0.030 0.000 0.943 102 D HN 0.329 nan 8.370 nan 0.000 0.514 103 K N 0.856 121.315 120.400 0.097 0.000 2.152 103 K HA -0.000 4.320 4.320 0.000 0.000 0.206 103 K C 1.141 177.814 176.600 0.122 0.000 1.048 103 K CA 0.388 56.730 56.287 0.093 0.000 0.933 103 K CB -0.096 32.453 32.500 0.081 0.000 0.721 103 K HN 0.142 nan 8.250 nan 0.000 0.447 104 A N 1.842 124.765 122.820 0.171 0.000 2.407 104 A HA 0.120 4.440 4.320 0.000 0.000 0.257 104 A C -0.015 177.710 177.584 0.235 0.000 1.131 104 A CA 0.495 52.659 52.037 0.213 0.000 0.803 104 A CB 0.197 19.371 19.000 0.290 0.000 1.083 104 A HN 0.152 nan 8.150 nan 0.000 0.512 105 K N -0.409 120.116 120.400 0.209 0.000 2.572 105 K HA 0.449 4.769 4.320 0.000 0.000 0.263 105 K C -2.889 173.595 176.600 -0.193 0.000 0.932 105 K CA -1.313 55.009 56.287 0.060 0.000 0.838 105 K CB 1.856 34.373 32.500 0.027 0.000 1.366 105 K HN 0.525 nan 8.250 nan 0.000 0.425 106 P HA 0.044 nan 4.420 nan 0.000 0.271 106 P C 0.121 177.187 177.300 -0.389 0.000 1.244 106 P CA -0.139 62.469 63.100 -0.820 0.000 0.793 106 P CB 0.709 31.927 31.700 -0.804 0.000 0.984 107 L N -0.803 120.192 121.223 -0.379 0.000 2.253 107 L HA 0.137 4.477 4.340 0.000 0.000 0.205 107 L C 0.995 177.939 176.870 0.123 0.000 1.078 107 L CA 0.953 55.757 54.840 -0.062 0.000 0.805 107 L CB -0.289 41.797 42.059 0.045 0.000 0.963 107 L HN 0.479 nan 8.230 nan 0.000 0.459 108 F N -2.459 117.358 119.950 -0.222 0.000 3.397 108 F HA 0.565 5.093 4.527 0.000 0.000 0.327 108 F C -0.687 175.004 175.800 -0.183 0.000 1.143 108 F CA -1.049 56.850 58.000 -0.168 0.000 0.864 108 F CB 0.887 39.818 39.000 -0.115 0.000 1.530 108 F HN -0.223 nan 8.300 nan 0.000 0.498 109 T N -2.113 112.496 114.554 0.091 0.000 2.883 109 T HA 0.756 5.106 4.350 0.000 0.000 0.296 109 T C -1.556 173.217 174.700 0.122 0.000 1.117 109 T CA -0.652 61.423 62.100 -0.041 0.000 1.006 109 T CB 2.635 71.485 68.868 -0.031 0.000 1.191 109 T HN 0.798 nan 8.240 nan 0.000 0.508 110 E N 0.971 121.194 120.200 0.039 0.000 2.304 110 E HA 0.321 4.671 4.350 0.000 0.000 0.277 110 E C -0.843 175.768 176.600 0.019 0.000 0.898 110 E CA -0.782 55.662 56.400 0.074 0.000 0.764 110 E CB 2.333 32.096 29.700 0.106 0.000 1.216 110 E HN 0.799 nan 8.360 nan 0.000 0.419 111 T N 2.950 117.515 114.554 0.018 0.000 2.905 111 T HA -0.014 4.336 4.350 0.000 0.000 0.299 111 T C 0.271 174.955 174.700 -0.027 0.000 1.024 111 T CA 0.533 62.628 62.100 -0.009 0.000 1.151 111 T CB 0.386 69.256 68.868 0.003 0.000 0.987 111 T HN 0.300 nan 8.240 nan 0.000 0.535 112 Q N 1.283 121.026 119.800 -0.095 0.000 2.240 112 Q HA 0.289 4.629 4.340 0.000 0.000 0.260 112 Q C 1.458 177.312 176.000 -0.244 0.000 1.018 112 Q CA -1.065 54.638 55.803 -0.167 0.000 0.898 112 Q CB 1.043 29.595 28.738 -0.309 0.000 1.301 112 Q HN 0.912 nan 8.270 nan 0.000 0.469 113 W N 1.390 122.718 121.300 0.047 0.000 2.364 113 W HA -0.197 4.463 4.660 -0.000 0.000 0.281 113 W C 0.757 177.288 176.519 0.020 0.000 1.219 113 W CA 1.718 59.077 57.345 0.024 0.000 1.220 113 W CB -0.539 28.925 29.460 0.007 0.000 1.127 113 W HN 0.819 nan 8.180 nan 0.000 0.556 114 D N 0.457 120.078 120.400 -1.298 0.000 2.097 114 D HA -0.025 4.615 4.640 0.000 0.000 0.197 114 D C 2.079 178.170 176.300 -0.349 0.000 0.984 114 D CA 2.464 55.892 54.000 -0.954 0.000 0.826 114 D CB -0.758 39.316 40.800 -1.210 0.000 0.973 114 D HN 0.292 nan 8.370 nan 0.000 0.460 115 G N 0.026 108.637 108.800 -0.315 0.000 2.551 115 G HA2 -0.175 3.785 3.960 0.000 0.000 0.186 115 G HA3 -0.175 3.785 3.960 0.000 0.000 0.186 115 G C 0.259 175.083 174.900 -0.127 0.000 1.002 115 G CA 0.320 45.330 45.100 -0.150 0.000 0.723 115 G HN 0.697 nan 8.290 nan 0.000 0.481 116 S N 1.125 116.730 115.700 -0.157 0.000 2.564 116 S HA 0.554 5.024 4.470 0.000 0.000 0.278 116 S C -0.076 174.484 174.600 -0.067 0.000 1.333 116 S CA -0.373 57.772 58.200 -0.092 0.000 1.048 116 S CB 1.968 65.118 63.200 -0.084 0.000 0.900 116 S HN 0.149 nan 8.310 nan 0.000 0.505 117 E N 1.747 121.924 120.200 -0.038 0.000 2.159 117 E HA 0.132 4.482 4.350 0.000 0.000 0.272 117 E C -0.473 176.113 176.600 -0.023 0.000 1.138 117 E CA -0.322 56.062 56.400 -0.026 0.000 0.915 117 E CB 0.363 30.052 29.700 -0.018 0.000 1.028 117 E HN 0.620 nan 8.360 nan 0.000 0.423 118 L N 6.891 128.098 121.223 -0.028 0.000 2.283 118 L HA 0.343 4.683 4.340 0.000 0.000 0.287 118 L C -2.370 174.444 176.870 -0.093 0.000 1.073 118 L CA -1.809 53.019 54.840 -0.019 0.000 0.822 118 L CB 0.642 42.702 42.059 0.002 0.000 1.186 118 L HN 0.139 nan 8.230 nan 0.000 0.436 119 P HA 0.185 nan 4.420 nan 0.000 0.275 119 P C -1.052 176.030 177.300 -0.363 0.000 1.227 119 P CA -0.153 62.789 63.100 -0.263 0.000 0.781 119 P CB 1.201 32.799 31.700 -0.170 0.000 0.906 120 I N 3.530 123.679 120.570 -0.702 0.000 2.433 120 I HA 0.378 4.548 4.170 0.000 0.000 0.292 120 I C -0.070 175.576 176.117 -0.785 0.000 1.001 120 I CA -0.981 59.917 61.300 -0.670 0.000 1.119 120 I CB 0.868 38.323 38.000 -0.909 0.000 1.289 120 I HN 0.324 nan 8.210 nan 0.000 0.438 121 Y N 1.841 121.666 120.300 -0.790 0.000 2.570 121 Y HA 0.381 4.931 4.550 0.000 0.000 0.345 121 Y C 0.188 175.765 175.900 -0.538 0.000 1.014 121 Y CA -1.453 56.181 58.100 -0.776 0.000 1.063 121 Y CB 0.925 38.572 38.460 -1.355 0.000 1.272 121 Y HN 0.511 nan 8.280 nan 0.000 0.477 122 D N 0.404 120.716 120.400 -0.147 0.000 2.382 122 D HA 0.393 5.033 4.640 0.000 0.000 0.245 122 D C 0.292 176.624 176.300 0.052 0.000 1.120 122 D CA 0.145 54.112 54.000 -0.055 0.000 0.890 122 D CB 1.204 42.009 40.800 0.009 0.000 1.201 122 D HN 0.680 nan 8.370 nan 0.000 0.433 123 A N 3.497 126.342 122.820 0.042 0.000 2.327 123 A HA 0.051 4.371 4.320 0.000 0.000 0.228 123 A C 1.766 179.419 177.584 0.116 0.000 1.275 123 A CA -0.053 52.075 52.037 0.153 0.000 0.875 123 A CB -0.311 18.698 19.000 0.015 0.000 0.925 123 A HN 0.501 nan 8.150 nan 0.000 0.493 124 K N 1.425 121.906 120.400 0.135 0.000 2.044 124 K HA -0.112 4.208 4.320 0.000 0.000 0.210 124 K C -1.018 175.688 176.600 0.177 0.000 1.049 124 K CA 2.169 58.557 56.287 0.169 0.000 0.927 124 K CB -1.142 31.461 32.500 0.172 0.000 0.713 124 K HN 0.375 nan 8.250 nan 0.000 0.443 125 P HA -0.150 nan 4.420 nan 0.000 0.214 125 P C 1.139 178.495 177.300 0.092 0.000 1.163 125 P CA 0.974 64.162 63.100 0.147 0.000 0.883 125 P CB 0.029 31.830 31.700 0.168 0.000 0.788 126 L N -0.384 120.880 121.223 0.068 0.000 2.017 126 L HA -0.170 4.170 4.340 0.000 0.000 0.208 126 L C 2.591 179.457 176.870 -0.005 0.000 1.073 126 L CA 1.794 56.635 54.840 0.001 0.000 0.745 126 L CB -2.114 39.929 42.059 -0.027 0.000 0.894 126 L HN 0.055 nan 8.230 nan 0.000 0.432 127 Q N -0.654 119.140 119.800 -0.011 0.000 2.096 127 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 127 Q C 1.854 177.912 176.000 0.096 0.000 0.982 127 Q CA 1.637 57.408 55.803 -0.055 0.000 0.850 127 Q CB -0.154 28.421 28.738 -0.272 0.000 0.901 127 Q HN 0.514 nan 8.270 nan 0.000 0.422 128 D N 0.292 120.799 120.400 0.177 0.000 2.117 128 D HA -0.136 4.504 4.640 0.000 0.000 0.197 128 D C 1.778 178.145 176.300 0.111 0.000 0.987 128 D CA 1.253 55.366 54.000 0.188 0.000 0.829 128 D CB -0.266 40.635 40.800 0.168 0.000 0.961 128 D HN 0.258 nan 8.370 nan 0.000 0.460 129 A N 1.132 123.993 122.820 0.068 0.000 1.873 129 A HA -0.200 4.120 4.320 0.000 0.000 0.218 129 A C 2.147 179.746 177.584 0.025 0.000 1.193 129 A CA 1.367 53.430 52.037 0.043 0.000 0.629 129 A CB -0.890 18.099 19.000 -0.018 0.000 0.826 129 A HN 0.270 nan 8.150 nan 0.000 0.447 130 L N 0.194 121.386 121.223 -0.051 0.000 2.187 130 L HA -0.116 4.224 4.340 0.000 0.000 0.213 130 L C 2.311 179.116 176.870 -0.108 0.000 1.100 130 L CA 1.889 56.618 54.840 -0.184 0.000 0.765 130 L CB -0.568 41.320 42.059 -0.284 0.000 0.904 130 L HN 0.199 nan 8.230 nan 0.000 0.437 131 V N -0.670 119.261 119.914 0.028 0.000 2.270 131 V HA -0.203 3.917 4.120 0.000 0.000 0.245 131 V C 2.556 178.730 176.094 0.133 0.000 1.043 131 V CA 1.680 64.034 62.300 0.089 0.000 1.014 131 V CB -0.863 31.024 31.823 0.107 0.000 0.645 131 V HN 0.385 nan 8.190 nan 0.000 0.447 132 E N -0.400 119.903 120.200 0.171 0.000 2.130 132 E HA -0.264 4.086 4.350 0.000 0.000 0.196 132 E C 2.078 178.939 176.600 0.435 0.000 0.998 132 E CA 1.917 58.475 56.400 0.264 0.000 0.806 132 E CB -0.352 29.549 29.700 0.335 0.000 0.738 132 E HN 0.746 nan 8.360 nan 0.000 0.459 133 Y N -0.008 120.431 120.300 0.231 0.000 2.176 133 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 133 Y C 2.123 178.249 175.900 0.376 0.000 1.122 133 Y CA 1.042 59.322 58.100 0.299 0.000 1.128 133 Y CB -0.616 37.834 38.460 -0.016 0.000 1.005 133 Y HN -0.042 nan 8.280 nan 0.000 0.509 134 F N -0.184 119.814 119.950 0.080 0.000 2.206 134 F HA 0.177 4.705 4.527 0.000 0.000 0.298 134 F C 1.588 177.376 175.800 -0.020 0.000 1.090 134 F CA 0.460 58.449 58.000 -0.017 0.000 1.323 134 F CB -0.354 38.669 39.000 0.039 0.000 1.028 134 F HN 0.235 nan 8.300 nan 0.000 0.492 135 G N 0.427 109.333 108.800 0.177 0.000 2.631 135 G HA2 -0.086 3.874 3.960 0.000 0.000 0.504 135 G HA3 -0.086 3.874 3.960 0.000 0.000 0.504 135 G C -0.612 174.306 174.900 0.030 0.000 1.306 135 G CA -0.541 44.579 45.100 0.034 0.000 0.897 135 G HN 0.368 nan 8.290 nan 0.000 0.520 136 T N -2.735 111.802 114.554 -0.028 0.000 2.942 136 T HA 0.700 5.050 4.350 0.000 0.000 0.289 136 T C 1.075 175.723 174.700 -0.086 0.000 1.044 136 T CA 0.580 62.660 62.100 -0.033 0.000 1.023 136 T CB 2.165 71.017 68.868 -0.027 0.000 1.123 136 T HN 0.767 nan 8.240 nan 0.000 0.512 137 E N 0.259 120.403 120.200 -0.093 0.000 2.169 137 E HA -0.242 4.108 4.350 0.000 0.000 0.202 137 E C 1.696 178.223 176.600 -0.122 0.000 1.016 137 E CA 1.844 58.165 56.400 -0.131 0.000 0.817 137 E CB 0.015 29.658 29.700 -0.095 0.000 0.736 137 E HN 0.651 nan 8.360 nan 0.000 0.462 138 Q N -0.112 119.637 119.800 -0.084 0.000 2.036 138 Q HA -0.053 4.287 4.340 0.000 0.000 0.195 138 Q C 0.641 176.596 176.000 -0.076 0.000 0.971 138 Q CA 0.732 56.493 55.803 -0.070 0.000 0.826 138 Q CB -0.400 28.308 28.738 -0.049 0.000 0.896 138 Q HN 0.118 nan 8.270 nan 0.000 0.449 139 D N 1.458 121.813 120.400 -0.076 0.000 2.619 139 D HA 0.086 4.726 4.640 0.000 0.000 0.224 139 D C -0.660 175.569 176.300 -0.119 0.000 1.133 139 D CA -0.003 53.943 54.000 -0.089 0.000 1.017 139 D CB -0.053 40.698 40.800 -0.083 0.000 1.077 139 D HN -0.082 nan 8.370 nan 0.000 0.503 140 R N 1.846 122.277 120.500 -0.114 0.000 2.351 140 R HA 0.270 4.610 4.340 0.000 0.000 0.318 140 R C 0.981 177.219 176.300 -0.104 0.000 1.055 140 R CA 0.372 56.410 56.100 -0.103 0.000 0.968 140 R CB 0.982 31.218 30.300 -0.107 0.000 0.974 140 R HN 0.322 nan 8.270 nan 0.000 0.439 141 R N 0.850 121.270 120.500 -0.134 0.000 1.972 141 R HA 0.254 4.594 4.340 0.000 0.000 0.125 141 R C -0.028 176.003 176.300 -0.449 0.000 1.931 141 R CA -0.587 55.245 56.100 -0.447 0.000 1.656 141 R CB 0.288 30.270 30.300 -0.530 0.000 1.368 141 R HN 0.462 nan 8.270 nan 0.000 0.479 142 H N 1.516 120.595 119.070 0.015 0.000 2.486 142 H HA 0.180 4.736 4.556 -0.000 0.000 0.239 142 H C -1.095 174.133 175.328 -0.168 0.000 1.480 142 H CA -0.519 55.438 56.048 -0.153 0.000 1.324 142 H CB -0.255 29.265 29.762 -0.404 0.000 1.486 142 H HN 0.306 nan 8.280 nan 0.000 0.544 143 Y N -0.138 120.066 120.300 -0.161 0.000 2.403 143 Y HA 0.625 5.175 4.550 0.000 0.000 0.323 143 Y C -2.544 173.150 175.900 -0.344 0.000 1.226 143 Y CA -3.445 54.435 58.100 -0.367 0.000 1.235 143 Y CB -0.250 38.060 38.460 -0.250 0.000 1.248 143 Y HN 0.062 nan 8.280 nan 0.000 0.489 144 P HA 0.198 nan 4.420 nan 0.000 0.267 144 P C -0.751 176.495 177.300 -0.090 0.000 1.205 144 P CA 0.062 63.034 63.100 -0.214 0.000 0.765 144 P CB 0.565 32.129 31.700 -0.227 0.000 0.828 145 A N 6.067 128.802 122.820 -0.141 0.000 2.567 145 A HA 0.125 4.446 4.320 0.000 0.000 0.240 145 A C -1.786 175.797 177.584 -0.001 0.000 1.053 145 A CA -0.720 51.258 52.037 -0.099 0.000 0.755 145 A CB -1.236 17.724 19.000 -0.067 0.000 0.978 145 A HN 0.450 nan 8.150 nan 0.000 0.507 146 P HA 0.105 nan 4.420 nan 0.000 0.245 146 P C 0.998 178.311 177.300 0.022 0.000 1.123 146 P CA 2.285 65.414 63.100 0.047 0.000 0.853 146 P CB -0.104 31.635 31.700 0.065 0.000 0.786 147 G N 1.971 110.769 108.800 -0.003 0.000 2.159 147 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 147 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 147 G C 0.410 175.326 174.900 0.026 0.000 0.986 147 G CA 0.087 45.185 45.100 -0.002 0.000 0.651 147 G HN 0.679 nan 8.290 nan 0.000 0.523 148 S N -0.610 115.101 115.700 0.019 0.000 2.634 148 S HA 0.717 5.187 4.470 0.000 0.000 0.261 148 S C -0.126 174.528 174.600 0.089 0.000 1.271 148 S CA -0.372 57.901 58.200 0.121 0.000 0.985 148 S CB 1.037 64.276 63.200 0.065 0.000 0.968 148 S HN 0.455 nan 8.310 nan 0.000 0.568 149 F N 0.837 120.792 119.950 0.010 0.000 2.334 149 F HA 0.405 4.932 4.527 0.000 0.000 0.343 149 F C -0.315 175.504 175.800 0.033 0.000 1.136 149 F CA -1.150 56.861 58.000 0.018 0.000 1.237 149 F CB 0.469 39.478 39.000 0.016 0.000 1.525 149 F HN 0.320 nan 8.300 nan 0.000 0.528 150 I N 2.943 123.574 120.570 0.102 0.000 2.372 150 I HA 0.028 4.198 4.170 0.000 0.000 0.298 150 I C 0.528 176.726 176.117 0.135 0.000 1.137 150 I CA -0.200 61.167 61.300 0.112 0.000 1.314 150 I CB 0.041 38.076 38.000 0.057 0.000 1.444 150 I HN 0.057 nan 8.210 nan 0.000 0.541 151 V N 7.587 127.608 119.914 0.178 0.000 2.673 151 V HA 0.084 4.204 4.120 0.000 0.000 0.303 151 V C 0.152 176.408 176.094 0.270 0.000 1.046 151 V CA 0.346 62.751 62.300 0.175 0.000 1.126 151 V CB 0.806 32.703 31.823 0.123 0.000 0.934 151 V HN 0.939 nan 8.190 nan 0.000 0.487 152 C N 4.799 124.227 119.300 0.214 0.000 3.080 152 C HA 0.844 5.304 4.460 0.000 0.000 0.307 152 C C 0.246 175.341 174.990 0.174 0.000 1.311 152 C CA -0.759 58.385 59.018 0.210 0.000 1.533 152 C CB 1.389 29.173 27.740 0.074 0.000 1.970 152 C HN 1.096 nan 8.230 nan 0.000 0.467 153 A N 2.983 125.870 122.820 0.111 0.000 2.276 153 A HA 0.836 5.156 4.320 0.000 0.000 0.316 153 A C -0.412 177.130 177.584 -0.070 0.000 1.229 153 A CA -0.157 51.901 52.037 0.036 0.000 0.851 153 A CB 0.212 19.206 19.000 -0.011 0.000 1.165 153 A HN 1.045 nan 8.150 nan 0.000 0.513 154 N N 1.641 120.312 118.700 -0.047 0.000 2.927 154 N HA 0.510 5.250 4.740 0.000 0.000 0.248 154 N C -1.576 173.900 175.510 -0.056 0.000 1.443 154 N CA -0.737 52.270 53.050 -0.073 0.000 0.870 154 N CB 1.154 39.606 38.487 -0.057 0.000 1.444 154 N HN 0.471 nan 8.380 nan 0.000 0.519 155 K N -0.702 119.655 120.400 -0.071 0.000 2.532 155 K HA 0.760 5.080 4.320 0.000 0.000 0.265 155 K C -0.922 175.630 176.600 -0.079 0.000 0.948 155 K CA -0.920 55.326 56.287 -0.068 0.000 0.842 155 K CB 2.706 35.158 32.500 -0.081 0.000 1.392 155 K HN 0.771 nan 8.250 nan 0.000 0.436 156 G N -0.013 108.743 108.800 -0.074 0.000 2.725 156 G HA2 0.727 4.687 3.960 0.000 0.000 0.288 156 G HA3 0.727 4.687 3.960 0.000 0.000 0.288 156 G C -1.796 173.056 174.900 -0.081 0.000 1.399 156 G CA -0.635 44.421 45.100 -0.073 0.000 0.859 156 G HN 0.374 nan 8.290 nan 0.000 0.479 157 V N -0.912 118.956 119.914 -0.075 0.000 2.950 157 V HA 0.812 4.932 4.120 0.000 0.000 0.295 157 V C -1.207 174.864 176.094 -0.039 0.000 1.297 157 V CA -0.204 62.054 62.300 -0.069 0.000 0.962 157 V CB 1.929 33.676 31.823 -0.128 0.000 1.081 157 V HN 1.107 nan 8.190 nan 0.000 0.432 158 T N 4.423 118.965 114.554 -0.019 0.000 2.916 158 T HA 0.964 5.314 4.350 0.000 0.000 0.305 158 T C -0.796 173.907 174.700 0.005 0.000 1.119 158 T CA 0.332 62.430 62.100 -0.003 0.000 1.008 158 T CB 1.607 70.471 68.868 -0.005 0.000 1.129 158 T HN 1.897 nan 8.240 nan 0.000 0.480 159 A N 2.642 125.470 122.820 0.013 0.000 2.566 159 A HA 0.759 5.079 4.320 0.000 0.000 0.290 159 A C -1.523 176.064 177.584 0.005 0.000 1.071 159 A CA -0.861 51.182 52.037 0.010 0.000 0.658 159 A CB 1.192 20.203 19.000 0.020 0.000 1.285 159 A HN 0.713 nan 8.150 nan 0.000 0.427 160 E N 0.285 120.477 120.200 -0.012 0.000 2.243 160 E HA 0.675 5.025 4.350 0.000 0.000 0.260 160 E C -0.418 176.151 176.600 -0.052 0.000 0.985 160 E CA -0.931 55.456 56.400 -0.021 0.000 0.858 160 E CB 1.323 31.008 29.700 -0.026 0.000 1.210 160 E HN 0.417 nan 8.360 nan 0.000 0.411 161 R N 1.979 122.443 120.500 -0.059 0.000 2.467 161 R HA 0.338 4.678 4.340 0.000 0.000 0.299 161 R C -2.817 173.429 176.300 -0.090 0.000 1.120 161 R CA -2.096 53.928 56.100 -0.126 0.000 0.940 161 R CB 0.976 31.223 30.300 -0.087 0.000 1.161 161 R HN 0.364 nan 8.270 nan 0.000 0.506 162 P HA 0.093 nan 4.420 nan 0.000 0.286 162 P C 0.573 177.853 177.300 -0.035 0.000 1.293 162 P CA -0.515 62.548 63.100 -0.061 0.000 0.770 162 P CB 0.768 32.427 31.700 -0.069 0.000 1.206 163 K N 0.555 120.941 120.400 -0.024 0.000 2.113 163 K HA -0.207 4.113 4.320 0.000 0.000 0.208 163 K C 1.112 177.707 176.600 -0.008 0.000 1.047 163 K CA 2.134 58.414 56.287 -0.012 0.000 0.928 163 K CB -0.333 32.160 32.500 -0.011 0.000 0.716 163 K HN 0.639 nan 8.250 nan 0.000 0.446 164 N N -1.383 117.310 118.700 -0.012 0.000 2.425 164 N HA -0.147 4.593 4.740 0.000 0.000 0.317 164 N C -0.834 174.669 175.510 -0.011 0.000 0.662 164 N CA -0.155 52.892 53.050 -0.005 0.000 0.791 164 N CB -0.362 38.124 38.487 -0.000 0.000 2.252 164 N HN -0.083 nan 8.380 nan 0.000 1.331 165 D N 2.360 122.750 120.400 -0.017 0.000 4.884 165 D HA -0.103 4.537 4.640 0.000 0.000 0.256 165 D C -0.243 176.035 176.300 -0.036 0.000 1.544 165 D CA 0.480 54.466 54.000 -0.022 0.000 1.066 165 D CB -0.304 40.482 40.800 -0.025 0.000 1.319 165 D HN 0.424 nan 8.370 nan 0.000 0.745 166 A N 4.366 127.172 122.820 -0.023 0.000 3.215 166 A HA 0.243 4.563 4.320 0.000 0.000 0.269 166 A C -0.588 176.976 177.584 -0.032 0.000 1.517 166 A CA -0.656 51.360 52.037 -0.035 0.000 1.221 166 A CB 0.290 19.307 19.000 0.028 0.000 1.160 166 A HN 0.346 nan 8.150 nan 0.000 0.620 167 D N 0.856 121.223 120.400 -0.054 0.000 2.649 167 D HA 0.397 5.037 4.640 0.000 0.000 0.249 167 D C -0.630 175.629 176.300 -0.069 0.000 1.112 167 D CA -0.394 53.580 54.000 -0.043 0.000 0.850 167 D CB 1.420 42.203 40.800 -0.028 0.000 1.399 167 D HN 0.068 nan 8.370 nan 0.000 0.503 168 M N 1.549 121.109 119.600 -0.066 0.000 2.289 168 M HA 0.161 4.641 4.480 0.000 0.000 0.354 168 M C -0.038 176.231 176.300 -0.051 0.000 1.210 168 M CA -0.751 54.501 55.300 -0.079 0.000 1.174 168 M CB 0.123 32.670 32.600 -0.089 0.000 1.297 168 M HN -0.040 nan 8.290 nan 0.000 0.423 169 K N 3.661 124.033 120.400 -0.047 0.000 2.382 169 K HA 0.099 4.419 4.320 0.000 0.000 0.286 169 K C -1.615 174.969 176.600 -0.027 0.000 1.062 169 K CA -1.233 55.035 56.287 -0.031 0.000 1.000 169 K CB 0.244 32.728 32.500 -0.027 0.000 0.954 169 K HN 0.286 nan 8.250 nan 0.000 0.470 170 P HA -0.237 nan 4.420 nan 0.000 0.222 170 P C 0.834 178.131 177.300 -0.005 0.000 1.154 170 P CA 1.361 64.455 63.100 -0.010 0.000 0.874 170 P CB 0.107 31.806 31.700 -0.002 0.000 0.787 171 G N -0.717 108.081 108.800 -0.004 0.000 3.471 171 G HA2 0.075 4.035 3.960 0.000 0.000 0.254 171 G HA3 0.075 4.035 3.960 0.000 0.000 0.254 171 G C -0.006 174.890 174.900 -0.007 0.000 1.199 171 G CA 0.011 45.113 45.100 0.002 0.000 1.683 171 G HN 0.305 nan 8.290 nan 0.000 0.625 172 Q N -1.282 118.505 119.800 -0.021 0.000 2.495 172 Q HA 0.725 5.065 4.340 0.000 0.000 0.287 172 Q C -0.271 175.698 176.000 -0.053 0.000 1.078 172 Q CA -0.800 54.974 55.803 -0.047 0.000 0.793 172 Q CB 2.758 31.445 28.738 -0.085 0.000 1.459 172 Q HN 0.365 nan 8.270 nan 0.000 0.422 173 G N -0.714 108.039 108.800 -0.079 0.000 2.506 173 G HA2 0.299 4.259 3.960 0.000 0.000 0.292 173 G HA3 0.299 4.259 3.960 0.000 0.000 0.292 173 G C -1.361 173.497 174.900 -0.071 0.000 1.425 173 G CA -0.454 44.619 45.100 -0.045 0.000 0.788 173 G HN 0.596 nan 8.290 nan 0.000 0.490 174 Y N 0.067 120.408 120.300 0.067 0.000 2.397 174 Y HA 0.384 4.934 4.550 0.000 0.000 0.292 174 Y C 1.838 177.812 175.900 0.124 0.000 1.115 174 Y CA 1.111 59.252 58.100 0.068 0.000 1.208 174 Y CB 0.671 39.149 38.460 0.030 0.000 1.046 174 Y HN 0.717 nan 8.280 nan 0.000 0.552 175 G N -0.732 108.294 108.800 0.377 0.000 2.660 175 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 175 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 175 G C -2.083 173.032 174.900 0.359 0.000 1.369 175 G CA -0.513 44.785 45.100 0.331 0.000 0.912 175 G HN -0.155 nan 8.290 nan 0.000 0.479 176 V N 2.015 122.109 119.914 0.299 0.000 2.823 176 V HA 0.957 5.077 4.120 0.000 0.000 0.312 176 V C -1.356 174.933 176.094 0.325 0.000 1.072 176 V CA -0.703 61.755 62.300 0.264 0.000 0.937 176 V CB 1.847 33.750 31.823 0.133 0.000 1.013 176 V HN 0.920 nan 8.190 nan 0.000 0.430 177 W N 4.015 125.395 121.300 0.133 0.000 3.118 177 W HA 0.861 5.521 4.660 0.000 0.000 0.328 177 W C -1.357 175.226 176.519 0.107 0.000 1.239 177 W CA -0.623 56.799 57.345 0.128 0.000 1.176 177 W CB 0.955 30.452 29.460 0.062 0.000 1.433 177 W HN 0.752 nan 8.180 nan 0.000 0.562 178 S N 0.687 116.446 115.700 0.098 0.000 2.565 178 S HA 0.897 5.367 4.470 0.000 0.000 0.269 178 S C -1.213 173.510 174.600 0.204 0.000 1.153 178 S CA -0.587 57.568 58.200 -0.075 0.000 0.835 178 S CB 1.698 64.810 63.200 -0.148 0.000 1.122 178 S HN 1.487 nan 8.310 nan 0.000 0.462 179 A N 0.801 123.697 122.820 0.126 0.000 2.606 179 A HA 0.906 5.226 4.320 0.000 0.000 0.293 179 A C -1.462 176.091 177.584 -0.051 0.000 1.082 179 A CA -0.784 51.301 52.037 0.079 0.000 0.685 179 A CB 1.344 20.494 19.000 0.249 0.000 1.284 179 A HN 1.351 nan 8.150 nan 0.000 0.408 180 I N -0.134 120.353 120.570 -0.139 0.000 2.865 180 I HA 0.826 4.996 4.170 0.000 0.000 0.302 180 I C -0.664 175.382 176.117 -0.117 0.000 1.140 180 I CA -0.782 60.441 61.300 -0.129 0.000 1.021 180 I CB 2.129 40.022 38.000 -0.178 0.000 1.233 180 I HN 1.175 nan 8.210 nan 0.000 0.427 181 A N 6.533 129.326 122.820 -0.044 0.000 2.459 181 A HA 0.717 5.037 4.320 0.000 0.000 0.296 181 A C -1.879 175.688 177.584 -0.028 0.000 1.039 181 A CA -0.380 51.616 52.037 -0.068 0.000 0.698 181 A CB 1.466 20.403 19.000 -0.105 0.000 1.261 181 A HN 0.626 nan 8.150 nan 0.000 0.405 182 I N 1.460 121.949 120.570 -0.135 0.000 2.436 182 I HA 0.692 4.862 4.170 0.000 0.000 0.289 182 I C -0.708 175.106 176.117 -0.505 0.000 1.010 182 I CA -0.145 60.907 61.300 -0.413 0.000 1.098 182 I CB 2.143 39.809 38.000 -0.558 0.000 1.266 182 I HN 0.380 nan 8.210 nan 0.000 0.434 183 S N 7.645 123.038 115.700 -0.512 0.000 2.669 183 S HA 0.516 4.986 4.470 0.000 0.000 0.315 183 S C -0.721 173.820 174.600 -0.098 0.000 1.106 183 S CA -0.354 57.662 58.200 -0.306 0.000 1.107 183 S CB 0.100 63.019 63.200 -0.469 0.000 0.990 183 S HN 0.381 nan 8.310 nan 0.000 0.471 184 F N 2.598 122.572 119.950 0.039 0.000 2.538 184 F HA 0.365 4.892 4.527 -0.000 0.000 0.371 184 F C 1.176 177.063 175.800 0.145 0.000 1.087 184 F CA -0.676 57.319 58.000 -0.008 0.000 1.250 184 F CB 0.163 39.038 39.000 -0.208 0.000 1.110 184 F HN 0.611 nan 8.300 nan 0.000 0.570 185 A N 4.382 127.364 122.820 0.270 0.000 2.462 185 A HA 0.132 4.452 4.320 0.000 0.000 0.243 185 A C 1.588 179.206 177.584 0.058 0.000 1.076 185 A CA -0.416 51.651 52.037 0.050 0.000 0.773 185 A CB 0.218 19.218 19.000 0.000 0.000 1.010 185 A HN 0.973 nan 8.150 nan 0.000 0.493 186 K N 0.106 120.494 120.400 -0.020 0.000 2.057 186 K HA -0.159 4.161 4.320 0.000 0.000 0.207 186 K C -0.156 176.450 176.600 0.010 0.000 1.049 186 K CA 1.831 58.126 56.287 0.014 0.000 0.931 186 K CB 0.103 32.593 32.500 -0.017 0.000 0.714 186 K HN 0.846 nan 8.250 nan 0.000 0.440 187 D N -0.751 119.642 120.400 -0.011 0.000 2.420 187 D HA 0.178 4.818 4.640 0.000 0.000 0.255 187 D C -2.349 173.949 176.300 -0.004 0.000 1.185 187 D CA -2.401 51.597 54.000 -0.004 0.000 0.904 187 D CB 1.749 42.546 40.800 -0.007 0.000 1.102 187 D HN -0.151 nan 8.370 nan 0.000 0.534 188 P HA -0.024 nan 4.420 nan 0.000 0.231 188 P C 0.846 178.147 177.300 0.002 0.000 1.158 188 P CA 0.765 63.874 63.100 0.014 0.000 0.763 188 P CB 0.350 32.065 31.700 0.025 0.000 0.805 189 T N -1.687 112.865 114.554 -0.004 0.000 3.023 189 T HA -0.028 4.322 4.350 0.000 0.000 0.266 189 T C 1.521 176.212 174.700 -0.014 0.000 1.093 189 T CA 0.929 63.023 62.100 -0.009 0.000 1.129 189 T CB 0.077 68.940 68.868 -0.009 0.000 0.899 189 T HN 0.271 nan 8.240 nan 0.000 0.491 190 K N -0.042 120.348 120.400 -0.016 0.000 2.485 190 K HA 0.104 4.424 4.320 0.000 0.000 0.200 190 K C -0.563 176.017 176.600 -0.034 0.000 1.344 190 K CA 0.092 56.365 56.287 -0.024 0.000 0.948 190 K CB 0.924 33.413 32.500 -0.017 0.000 1.454 190 K HN 0.057 nan 8.250 nan 0.000 0.502 191 D N 0.804 121.183 120.400 -0.035 0.000 2.326 191 D HA 0.153 4.793 4.640 0.000 0.000 0.251 191 D C -0.977 175.307 176.300 -0.027 0.000 1.023 191 D CA -0.168 53.802 54.000 -0.050 0.000 0.966 191 D CB 2.041 42.786 40.800 -0.092 0.000 1.156 191 D HN 0.010 nan 8.370 nan 0.000 0.494 192 S N -0.307 115.394 115.700 0.002 0.000 2.549 192 S HA 0.391 4.861 4.470 0.000 0.000 0.297 192 S C -0.311 174.435 174.600 0.243 0.000 1.115 192 S CA -0.614 57.641 58.200 0.091 0.000 1.059 192 S CB 0.695 63.900 63.200 0.009 0.000 1.046 192 S HN 0.301 nan 8.310 nan 0.000 0.506 193 S N 3.706 119.539 115.700 0.221 0.000 2.576 193 S HA 0.321 4.791 4.470 0.000 0.000 0.276 193 S C -0.100 174.631 174.600 0.219 0.000 1.339 193 S CA -0.312 58.011 58.200 0.205 0.000 1.039 193 S CB 0.512 63.749 63.200 0.061 0.000 0.902 193 S HN 0.773 nan 8.310 nan 0.000 0.516 194 M N 3.001 122.663 119.600 0.103 0.000 2.456 194 M HA 0.599 5.079 4.480 0.000 0.000 0.324 194 M C -1.905 174.168 176.300 -0.378 0.000 1.124 194 M CA -0.559 54.617 55.300 -0.207 0.000 0.959 194 M CB 0.841 33.337 32.600 -0.173 0.000 1.692 194 M HN 0.492 nan 8.290 nan 0.000 0.444 195 F N 2.966 122.735 119.950 -0.301 0.000 2.458 195 F HA 0.724 5.251 4.527 -0.000 0.000 0.330 195 F C -0.518 175.126 175.800 -0.259 0.000 1.082 195 F CA -0.611 57.242 58.000 -0.245 0.000 0.995 195 F CB 2.052 40.947 39.000 -0.176 0.000 1.170 195 F HN 0.241 nan 8.300 nan 0.000 0.478 196 V N 2.569 122.502 119.914 0.032 0.000 2.612 196 V HA 0.425 4.545 4.120 0.000 0.000 0.301 196 V C -1.290 174.786 176.094 -0.031 0.000 1.059 196 V CA -0.820 61.454 62.300 -0.044 0.000 0.886 196 V CB 2.056 33.830 31.823 -0.081 0.000 1.007 196 V HN 0.779 nan 8.190 nan 0.000 0.426 197 E N 2.925 123.100 120.200 -0.042 0.000 2.314 197 E HA 0.816 5.166 4.350 0.000 0.000 0.272 197 E C -1.304 175.275 176.600 -0.035 0.000 0.884 197 E CA -0.936 55.429 56.400 -0.058 0.000 0.753 197 E CB 3.044 32.675 29.700 -0.116 0.000 1.213 197 E HN 0.676 nan 8.360 nan 0.000 0.432 198 D N 0.995 121.382 120.400 -0.022 0.000 2.615 198 D HA 0.773 5.413 4.640 0.000 0.000 0.267 198 D C -1.637 174.568 176.300 -0.158 0.000 1.236 198 D CA -0.645 53.344 54.000 -0.019 0.000 0.839 198 D CB 1.957 42.815 40.800 0.096 0.000 1.380 198 D HN 0.734 nan 8.370 nan 0.000 0.433 199 A N -0.366 122.231 122.820 -0.371 0.000 2.511 199 A HA 0.899 5.219 4.320 0.000 0.000 0.293 199 A C -0.386 176.553 177.584 -1.074 0.000 1.098 199 A CA -0.118 51.340 52.037 -0.966 0.000 0.643 199 A CB 1.058 19.730 19.000 -0.545 0.000 1.302 199 A HN 1.374 nan 8.150 nan 0.000 0.446 200 G N -1.974 106.000 108.800 -1.377 0.000 2.348 200 G HA2 0.666 4.626 3.960 0.000 0.000 0.296 200 G HA3 0.666 4.626 3.960 0.000 0.000 0.296 200 G C -1.330 173.445 174.900 -0.208 0.000 1.258 200 G CA 0.387 45.243 45.100 -0.407 0.000 0.868 200 G HN 1.859 nan 8.290 nan 0.000 0.488 201 V N -1.411 118.712 119.914 0.348 0.000 3.074 201 V HA 0.862 4.982 4.120 0.000 0.000 0.314 201 V C -0.994 175.499 176.094 0.666 0.000 1.117 201 V CA -0.858 61.691 62.300 0.415 0.000 1.014 201 V CB 2.428 34.395 31.823 0.240 0.000 1.057 201 V HN 0.885 nan 8.190 nan 0.000 0.438 202 W N 1.127 122.599 121.300 0.288 0.000 2.900 202 W HA 0.478 5.138 4.660 0.000 0.000 0.336 202 W C -0.202 176.437 176.519 0.199 0.000 1.064 202 W CA -0.557 56.905 57.345 0.196 0.000 1.237 202 W CB 2.510 32.073 29.460 0.172 0.000 1.391 202 W HN 0.716 nan 8.180 nan 0.000 0.468 203 E N 3.123 123.240 120.200 -0.138 0.000 2.403 203 E HA 0.105 4.455 4.350 0.000 0.000 0.188 203 E C 0.494 176.882 176.600 -0.354 0.000 1.056 203 E CA 0.198 56.538 56.400 -0.101 0.000 0.892 203 E CB 1.025 30.652 29.700 -0.122 0.000 1.049 203 E HN 0.169 nan 8.360 nan 0.000 0.465 204 T N 1.197 115.251 114.554 -0.834 0.000 2.844 204 T HA 0.444 4.794 4.350 0.000 0.000 0.274 204 T C -2.312 171.890 174.700 -0.831 0.000 0.991 204 T CA -1.645 59.991 62.100 -0.773 0.000 0.983 204 T CB 1.723 70.093 68.868 -0.831 0.000 1.310 204 T HN -0.072 nan 8.240 nan 0.000 0.596 205 P HA 0.235 nan 4.420 nan 0.000 0.379 205 P C -1.013 176.177 177.300 -0.183 0.000 1.415 205 P CA -0.268 62.557 63.100 -0.458 0.000 1.586 205 P CB 0.162 31.441 31.700 -0.700 0.000 1.708 206 N N 1.278 119.900 118.700 -0.130 0.000 2.419 206 N HA 0.091 4.831 4.740 0.000 0.000 0.264 206 N C 0.778 176.284 175.510 -0.008 0.000 1.031 206 N CA 0.044 53.058 53.050 -0.060 0.000 0.951 206 N CB 1.351 39.803 38.487 -0.059 0.000 1.101 206 N HN -0.122 nan 8.380 nan 0.000 0.488 207 E N 2.314 122.493 120.200 -0.033 0.000 2.065 207 E HA -0.253 4.097 4.350 0.000 0.000 0.201 207 E C 0.419 176.977 176.600 -0.069 0.000 1.016 207 E CA 2.043 58.393 56.400 -0.083 0.000 0.818 207 E CB 0.203 29.850 29.700 -0.088 0.000 0.749 207 E HN 0.669 nan 8.360 nan 0.000 0.453 208 D N 0.545 120.926 120.400 -0.031 0.000 2.133 208 D HA -0.225 4.415 4.640 0.000 0.000 0.192 208 D C 1.665 177.964 176.300 -0.001 0.000 1.001 208 D CA 1.337 55.326 54.000 -0.019 0.000 0.844 208 D CB -0.555 40.241 40.800 -0.007 0.000 0.944 208 D HN 0.351 nan 8.370 nan 0.000 0.447 209 E N -0.233 120.003 120.200 0.060 0.000 2.085 209 E HA -0.154 4.196 4.350 0.000 0.000 0.194 209 E C 2.070 178.773 176.600 0.172 0.000 0.994 209 E CA 0.379 56.882 56.400 0.171 0.000 0.801 209 E CB -0.131 29.717 29.700 0.246 0.000 0.743 209 E HN 0.144 nan 8.360 nan 0.000 0.453 210 L N 0.928 122.177 121.223 0.044 0.000 1.988 210 L HA -0.175 4.165 4.340 0.000 0.000 0.207 210 L C 2.082 178.688 176.870 -0.439 0.000 1.071 210 L CA 1.451 55.989 54.840 -0.503 0.000 0.744 210 L CB -0.563 41.154 42.059 -0.570 0.000 0.893 210 L HN 0.139 nan 8.230 nan 0.000 0.433 211 L N -0.239 120.818 121.223 -0.277 0.000 2.010 211 L HA -0.318 4.022 4.340 0.000 0.000 0.219 211 L C 2.646 179.406 176.870 -0.185 0.000 1.077 211 L CA 2.198 56.947 54.840 -0.151 0.000 0.773 211 L CB -1.371 40.662 42.059 -0.044 0.000 0.892 211 L HN 0.410 nan 8.230 nan 0.000 0.436 212 E N -1.236 118.886 120.200 -0.130 0.000 2.038 212 E HA -0.279 4.071 4.350 0.000 0.000 0.195 212 E C 2.018 178.527 176.600 -0.151 0.000 1.000 212 E CA 1.603 57.942 56.400 -0.101 0.000 0.803 212 E CB -0.433 29.247 29.700 -0.034 0.000 0.750 212 E HN 0.421 nan 8.360 nan 0.000 0.448 213 Y N 0.923 121.000 120.300 -0.372 0.000 2.081 213 Y HA -0.274 4.276 4.550 0.000 0.000 0.280 213 Y C 1.813 177.386 175.900 -0.545 0.000 1.163 213 Y CA 1.384 59.188 58.100 -0.493 0.000 1.135 213 Y CB -0.756 37.148 38.460 -0.928 0.000 0.970 213 Y HN 0.007 nan 8.280 nan 0.000 0.498 214 L N 0.693 121.414 121.223 -0.836 0.000 1.971 214 L HA -0.241 4.099 4.340 0.000 0.000 0.215 214 L C 2.610 179.058 176.870 -0.703 0.000 1.072 214 L CA 2.382 56.578 54.840 -1.073 0.000 0.758 214 L CB -1.287 40.038 42.059 -1.222 0.000 0.889 214 L HN 0.199 nan 8.230 nan 0.000 0.433 215 E N -0.269 119.695 120.200 -0.393 0.000 2.204 215 E HA -0.154 4.196 4.350 0.000 0.000 0.195 215 E C 2.110 178.643 176.600 -0.110 0.000 0.990 215 E CA 1.057 57.374 56.400 -0.139 0.000 0.821 215 E CB -0.322 29.337 29.700 -0.068 0.000 0.750 215 E HN 0.518 nan 8.360 nan 0.000 0.477 216 G N 1.060 109.751 108.800 -0.181 0.000 2.414 216 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 216 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 216 G C 1.732 176.547 174.900 -0.142 0.000 1.188 216 G CA 0.360 45.378 45.100 -0.136 0.000 0.783 216 G HN 0.145 nan 8.290 nan 0.000 0.537 217 R N 0.705 121.024 120.500 -0.302 0.000 2.140 217 R HA -0.080 4.260 4.340 0.000 0.000 0.250 217 R C 2.730 179.011 176.300 -0.033 0.000 1.150 217 R CA 1.104 57.030 56.100 -0.288 0.000 0.966 217 R CB -0.621 29.315 30.300 -0.606 0.000 0.869 217 R HN 0.395 nan 8.270 nan 0.000 0.445 218 R N 0.520 121.076 120.500 0.092 0.000 2.112 218 R HA -0.181 4.159 4.340 0.000 0.000 0.242 218 R C 2.192 178.596 176.300 0.173 0.000 1.137 218 R CA 1.793 58.015 56.100 0.203 0.000 0.944 218 R CB -0.384 30.085 30.300 0.283 0.000 0.857 218 R HN 0.316 nan 8.270 nan 0.000 0.435 219 K N 0.100 120.589 120.400 0.148 0.000 2.209 219 K HA -0.071 4.249 4.320 0.000 0.000 0.204 219 K C 2.154 178.805 176.600 0.086 0.000 1.048 219 K CA 1.128 57.502 56.287 0.144 0.000 0.940 219 K CB -0.094 32.358 32.500 -0.080 0.000 0.729 219 K HN 0.184 nan 8.250 nan 0.000 0.451 220 A N 1.697 124.544 122.820 0.046 0.000 1.841 220 A HA -0.150 4.170 4.320 0.000 0.000 0.214 220 A C 2.187 179.801 177.584 0.050 0.000 1.195 220 A CA 1.345 53.406 52.037 0.041 0.000 0.611 220 A CB -0.500 18.519 19.000 0.032 0.000 0.835 220 A HN 0.131 nan 8.150 nan 0.000 0.443 221 M N -0.337 119.293 119.600 0.050 0.000 2.106 221 M HA -0.249 4.231 4.480 0.000 0.000 0.259 221 M C 2.498 178.802 176.300 0.006 0.000 1.068 221 M CA 1.611 56.928 55.300 0.029 0.000 1.100 221 M CB -0.574 32.044 32.600 0.030 0.000 1.351 221 M HN 0.538 nan 8.290 nan 0.000 0.404 222 A N 0.348 123.194 122.820 0.043 0.000 1.828 222 A HA -0.219 4.101 4.320 0.000 0.000 0.215 222 A C 2.114 179.719 177.584 0.034 0.000 1.203 222 A CA 2.044 54.099 52.037 0.031 0.000 0.614 222 A CB -0.823 18.282 19.000 0.175 0.000 0.844 222 A HN 0.423 nan 8.150 nan 0.000 0.445 223 K N -0.492 119.956 120.400 0.079 0.000 2.218 223 K HA -0.150 4.170 4.320 0.000 0.000 0.205 223 K C 2.326 178.953 176.600 0.045 0.000 1.046 223 K CA 1.374 57.699 56.287 0.063 0.000 0.933 223 K CB -0.168 32.369 32.500 0.063 0.000 0.728 223 K HN 0.446 nan 8.250 nan 0.000 0.454 224 S N 0.566 116.284 115.700 0.030 0.000 2.355 224 S HA -0.066 4.404 4.470 0.000 0.000 0.222 224 S C 1.794 176.390 174.600 -0.007 0.000 1.031 224 S CA 1.012 59.226 58.200 0.023 0.000 0.993 224 S CB -0.127 63.085 63.200 0.020 0.000 0.859 224 S HN 0.275 nan 8.310 nan 0.000 0.453 225 I N 1.569 122.095 120.570 -0.074 0.000 2.194 225 I HA -0.253 3.917 4.170 0.000 0.000 0.246 225 I C 2.629 178.680 176.117 -0.110 0.000 1.093 225 I CA 1.169 62.349 61.300 -0.201 0.000 1.355 225 I CB -0.527 37.289 38.000 -0.306 0.000 1.046 225 I HN 0.331 nan 8.210 nan 0.000 0.413 226 A N 1.392 124.201 122.820 -0.018 0.000 1.834 226 A HA -0.272 4.048 4.320 0.000 0.000 0.216 226 A C 2.231 179.931 177.584 0.193 0.000 1.203 226 A CA 2.105 54.190 52.037 0.079 0.000 0.621 226 A CB -0.993 18.043 19.000 0.060 0.000 0.841 226 A HN 0.628 nan 8.150 nan 0.000 0.446 227 E N -0.666 119.636 120.200 0.170 0.000 2.409 227 E HA -0.179 4.171 4.350 0.000 0.000 0.198 227 E C 1.836 178.571 176.600 0.224 0.000 1.024 227 E CA 0.997 57.531 56.400 0.223 0.000 0.861 227 E CB -0.834 28.949 29.700 0.139 0.000 0.788 227 E HN 0.519 nan 8.360 nan 0.000 0.521 228 C N 0.947 120.364 119.300 0.194 0.000 2.413 228 C HA -0.019 4.441 4.460 0.000 0.000 0.277 228 C C 2.755 177.922 174.990 0.296 0.000 1.265 228 C CA 1.321 60.453 59.018 0.189 0.000 1.752 228 C CB -1.460 26.350 27.740 0.117 0.000 1.998 228 C HN 0.694 nan 8.230 nan 0.000 0.489 229 G N -0.247 108.842 108.800 0.482 0.000 2.422 229 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 229 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 229 G C 1.627 176.661 174.900 0.223 0.000 1.146 229 G CA 1.057 46.508 45.100 0.587 0.000 0.769 229 G HN 0.659 nan 8.290 nan 0.000 0.547 230 Q N 1.485 121.218 119.800 -0.112 0.000 2.152 230 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 230 Q C 1.732 177.460 176.000 -0.452 0.000 0.985 230 Q CA 2.405 57.731 55.803 -0.795 0.000 0.863 230 Q CB -0.868 27.479 28.738 -0.651 0.000 0.904 230 Q HN 0.468 nan 8.270 nan 0.000 0.422 231 D N 0.401 120.734 120.400 -0.112 0.000 2.097 231 D HA -0.067 4.573 4.640 0.000 0.000 0.195 231 D C 1.672 178.070 176.300 0.163 0.000 0.989 231 D CA 2.213 56.222 54.000 0.016 0.000 0.827 231 D CB -0.176 40.659 40.800 0.058 0.000 0.966 231 D HN 0.483 nan 8.370 nan 0.000 0.456 232 A N -0.199 122.706 122.820 0.141 0.000 2.167 232 A HA -0.030 4.290 4.320 0.000 0.000 0.214 232 A C -0.147 177.559 177.584 0.205 0.000 1.151 232 A CA 0.490 52.613 52.037 0.145 0.000 0.735 232 A CB -0.560 18.521 19.000 0.136 0.000 0.802 232 A HN 0.389 nan 8.150 nan 0.000 0.467 233 H N -1.859 117.097 119.070 -0.190 0.000 2.677 233 H HA -0.119 4.437 4.556 0.000 0.000 0.321 233 H C 0.113 175.508 175.328 0.113 0.000 1.171 233 H CA 0.288 56.154 56.048 -0.304 0.000 1.139 233 H CB -2.267 27.354 29.762 -0.235 0.000 1.515 233 H HN 0.777 nan 8.280 nan 0.000 0.423 234 A N 0.584 123.632 122.820 0.381 0.000 2.343 234 A HA 0.740 5.060 4.320 0.000 0.000 0.308 234 A C -0.002 177.717 177.584 0.225 0.000 1.092 234 A CA -0.059 52.119 52.037 0.234 0.000 0.751 234 A CB 1.396 20.418 19.000 0.036 0.000 1.203 234 A HN 0.397 nan 8.150 nan 0.000 0.452 235 S N 1.536 117.256 115.700 0.034 0.000 2.501 235 S HA 0.821 5.291 4.470 0.000 0.000 0.301 235 S C -0.344 174.081 174.600 -0.292 0.000 1.096 235 S CA -0.557 57.595 58.200 -0.080 0.000 1.063 235 S CB 0.855 63.940 63.200 -0.193 0.000 1.042 235 S HN 0.438 nan 8.310 nan 0.000 0.494 236 F N 1.308 121.288 119.950 0.051 0.000 2.181 236 F HA 0.466 4.993 4.527 -0.000 0.000 0.285 236 F C 2.041 177.872 175.800 0.051 0.000 1.134 236 F CA -0.320 57.716 58.000 0.059 0.000 1.139 236 F CB 0.372 39.400 39.000 0.047 0.000 1.614 236 F HN 0.711 nan 8.300 nan 0.000 0.519 237 E N -0.844 119.533 120.200 0.295 0.000 2.661 237 E HA 0.091 4.441 4.350 0.000 0.000 0.202 237 E C -1.012 175.743 176.600 0.257 0.000 0.911 237 E CA 0.548 57.076 56.400 0.214 0.000 1.581 237 E CB 0.802 30.617 29.700 0.192 0.000 1.667 237 E HN 0.522 nan 8.360 nan 0.000 0.911 238 S N -0.095 115.797 115.700 0.321 0.000 2.548 238 S HA 0.601 5.071 4.470 0.000 0.000 0.278 238 S C -0.901 173.855 174.600 0.260 0.000 1.150 238 S CA -0.792 57.598 58.200 0.318 0.000 0.907 238 S CB 1.795 65.285 63.200 0.483 0.000 1.108 238 S HN -0.006 nan 8.310 nan 0.000 0.459 239 S N 1.301 117.023 115.700 0.037 0.000 2.501 239 S HA 0.697 5.167 4.470 0.000 0.000 0.301 239 S C -1.513 173.009 174.600 -0.130 0.000 1.096 239 S CA -0.628 57.550 58.200 -0.038 0.000 1.063 239 S CB 0.388 63.479 63.200 -0.181 0.000 1.042 239 S HN 0.687 nan 8.310 nan 0.000 0.494 240 W N 2.595 123.773 121.300 -0.203 0.000 2.532 240 W HA 0.685 5.345 4.660 0.000 0.000 0.321 240 W C -0.534 175.872 176.519 -0.189 0.000 1.037 240 W CA -0.488 56.773 57.345 -0.140 0.000 1.220 240 W CB 0.654 30.010 29.460 -0.173 0.000 1.361 240 W HN 0.359 nan 8.180 nan 0.000 0.468 241 I N 2.954 123.458 120.570 -0.110 0.000 2.730 241 I HA 0.883 5.053 4.170 0.000 0.000 0.298 241 I C 0.386 176.280 176.117 -0.372 0.000 1.089 241 I CA -0.987 60.175 61.300 -0.229 0.000 1.041 241 I CB 2.231 40.085 38.000 -0.243 0.000 1.235 241 I HN 0.514 nan 8.210 nan 0.000 0.423 242 G N 3.276 111.721 108.800 -0.591 0.000 2.687 242 G HA2 0.830 4.790 3.960 0.000 0.000 0.291 242 G HA3 0.830 4.790 3.960 0.000 0.000 0.291 242 G C -1.878 172.386 174.900 -1.060 0.000 1.420 242 G CA -0.434 44.239 45.100 -0.713 0.000 0.796 242 G HN 0.353 nan 8.290 nan 0.000 0.485 243 F N -0.869 119.039 119.950 -0.069 0.000 2.645 243 F HA 0.819 5.346 4.527 0.000 0.000 0.310 243 F C 0.193 175.951 175.800 -0.071 0.000 1.102 243 F CA -0.890 57.086 58.000 -0.041 0.000 0.952 243 F CB 2.415 41.413 39.000 -0.005 0.000 1.326 243 F HN 0.791 nan 8.300 nan 0.000 0.456 244 A N 1.514 124.461 122.820 0.213 0.000 2.422 244 A HA 0.859 5.179 4.320 0.000 0.000 0.302 244 A C -1.920 175.767 177.584 0.172 0.000 1.041 244 A CA -0.711 51.386 52.037 0.099 0.000 0.708 244 A CB 1.174 20.233 19.000 0.098 0.000 1.257 244 A HN 0.946 nan 8.150 nan 0.000 0.414 245 Y N -1.217 119.196 120.300 0.188 0.000 2.625 245 Y HA 0.903 5.453 4.550 0.000 0.000 0.338 245 Y C -0.432 175.547 175.900 0.132 0.000 1.123 245 Y CA -0.882 57.319 58.100 0.168 0.000 1.046 245 Y CB 1.742 40.285 38.460 0.138 0.000 1.299 245 Y HN 0.683 nan 8.280 nan 0.000 0.464 246 T N 2.287 117.110 114.554 0.450 0.000 3.012 246 T HA 0.442 4.792 4.350 0.000 0.000 0.330 246 T C -1.810 173.022 174.700 0.219 0.000 1.321 246 T CA -0.573 61.726 62.100 0.332 0.000 1.067 246 T CB 1.502 70.498 68.868 0.212 0.000 1.235 246 T HN 0.785 nan 8.240 nan 0.000 0.479 247 M N 4.887 124.583 119.600 0.159 0.000 2.238 247 M HA 0.744 5.224 4.480 0.000 0.000 0.350 247 M C -1.192 175.183 176.300 0.126 0.000 1.138 247 M CA -0.440 54.931 55.300 0.119 0.000 1.040 247 M CB 0.583 33.214 32.600 0.051 0.000 1.639 247 M HN 0.643 nan 8.290 nan 0.000 0.451 248 M N 2.948 122.633 119.600 0.142 0.000 2.753 248 M HA 0.752 5.232 4.480 0.000 0.000 0.299 248 M C -0.301 176.075 176.300 0.126 0.000 1.219 248 M CA -0.278 55.091 55.300 0.115 0.000 0.900 248 M CB 1.654 34.312 32.600 0.096 0.000 1.628 248 M HN 0.675 nan 8.290 nan 0.000 0.502 249 E N -2.169 118.085 120.200 0.091 0.000 2.233 249 E HA 0.609 4.959 4.350 0.000 0.000 0.223 249 E C -2.551 174.075 176.600 0.045 0.000 1.048 249 E CA -1.327 55.125 56.400 0.086 0.000 0.883 249 E CB -0.928 28.823 29.700 0.084 0.000 1.925 249 E HN 0.255 nan 8.360 nan 0.000 0.460 250 P HA -0.272 nan 4.420 nan 0.000 0.144 250 P C 0.519 177.822 177.300 0.006 0.000 1.077 250 P CA 3.036 66.147 63.100 0.017 0.000 0.530 250 P CB -0.604 31.110 31.700 0.023 0.000 0.565 251 G N -3.089 105.710 108.800 -0.002 0.000 2.138 251 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 251 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 251 G C -0.096 174.804 174.900 0.000 0.000 0.998 251 G CA -0.034 45.062 45.100 -0.007 0.000 0.668 251 G HN 0.485 nan 8.290 nan 0.000 0.516 252 Q N -0.486 119.319 119.800 0.008 0.000 2.260 252 Q HA 0.729 5.069 4.340 0.000 0.000 0.242 252 Q C 0.179 176.187 176.000 0.013 0.000 0.932 252 Q CA -0.393 55.419 55.803 0.016 0.000 0.891 252 Q CB 2.221 30.975 28.738 0.028 0.000 1.222 252 Q HN 0.517 nan 8.270 nan 0.000 0.453 253 I N -0.180 120.399 120.570 0.015 0.000 2.493 253 I HA 0.699 4.869 4.170 0.000 0.000 0.298 253 I C -0.730 175.402 176.117 0.026 0.000 0.998 253 I CA -0.505 60.804 61.300 0.015 0.000 1.137 253 I CB 1.488 39.492 38.000 0.007 0.000 1.310 253 I HN 0.666 nan 8.210 nan 0.000 0.445 254 G N 5.451 114.271 108.800 0.033 0.000 2.638 254 G HA2 0.339 4.299 3.960 0.000 0.000 0.302 254 G HA3 0.339 4.299 3.960 0.000 0.000 0.302 254 G C -1.922 173.000 174.900 0.037 0.000 1.365 254 G CA -0.591 44.537 45.100 0.046 0.000 0.987 254 G HN 0.598 nan 8.290 nan 0.000 0.495 255 N N -0.025 118.695 118.700 0.034 0.000 2.240 255 N HA 0.725 5.465 4.740 0.000 0.000 0.302 255 N C -1.088 174.433 175.510 0.019 0.000 1.106 255 N CA -0.398 52.662 53.050 0.016 0.000 0.778 255 N CB 2.472 40.963 38.487 0.006 0.000 1.431 255 N HN 0.755 nan 8.380 nan 0.000 0.479 256 A N 2.935 125.749 122.820 -0.009 0.000 2.422 256 A HA 0.738 5.058 4.320 0.000 0.000 0.302 256 A C -0.743 176.810 177.584 -0.053 0.000 1.041 256 A CA -0.664 51.365 52.037 -0.014 0.000 0.708 256 A CB 0.728 19.712 19.000 -0.027 0.000 1.257 256 A HN 0.641 nan 8.150 nan 0.000 0.414 257 I N -1.456 119.088 120.570 -0.043 0.000 3.102 257 I HA 0.842 5.012 4.170 0.000 0.000 0.310 257 I C -0.590 175.482 176.117 -0.074 0.000 1.246 257 I CA -0.680 60.581 61.300 -0.065 0.000 0.979 257 I CB 2.195 40.165 38.000 -0.051 0.000 1.267 257 I HN 0.512 nan 8.210 nan 0.000 0.451 258 T N 2.241 116.736 114.554 -0.099 0.000 2.863 258 T HA 0.732 5.082 4.350 0.000 0.000 0.285 258 T C -1.491 173.126 174.700 -0.139 0.000 1.009 258 T CA -0.547 61.475 62.100 -0.130 0.000 0.989 258 T CB 1.769 70.553 68.868 -0.140 0.000 1.004 258 T HN 0.849 nan 8.240 nan 0.000 0.455 259 V N 3.283 123.091 119.914 -0.177 0.000 2.823 259 V HA 0.778 4.898 4.120 0.000 0.000 0.296 259 V C -1.224 174.702 176.094 -0.279 0.000 1.250 259 V CA -0.353 61.840 62.300 -0.179 0.000 0.939 259 V CB 1.513 33.284 31.823 -0.087 0.000 1.062 259 V HN 1.277 nan 8.190 nan 0.000 0.433 260 A N 9.124 131.702 122.820 -0.404 0.000 2.271 260 A HA 1.012 5.332 4.320 0.000 0.000 0.317 260 A C -2.869 174.478 177.584 -0.395 0.000 1.245 260 A CA -1.588 50.092 52.037 -0.596 0.000 0.857 260 A CB 1.373 19.673 19.000 -1.166 0.000 1.175 260 A HN 0.656 nan 8.150 nan 0.000 0.512 261 P HA 0.535 nan 4.420 nan 0.000 0.285 261 P C -1.543 175.595 177.300 -0.271 0.000 1.280 261 P CA -0.536 62.502 63.100 -0.102 0.000 0.862 261 P CB 0.866 32.644 31.700 0.131 0.000 1.153 262 Y N -0.152 120.226 120.300 0.131 0.000 2.426 262 Y HA 0.389 4.939 4.550 -0.000 0.000 0.325 262 Y C 0.529 176.509 175.900 0.135 0.000 0.989 262 Y CA -0.618 57.565 58.100 0.137 0.000 1.284 262 Y CB 1.569 40.101 38.460 0.119 0.000 1.104 262 Y HN 0.163 nan 8.280 nan 0.000 0.481 263 V N -0.520 119.556 119.914 0.269 0.000 3.166 263 V HA 0.901 5.021 4.120 0.000 0.000 0.317 263 V C -0.279 175.926 176.094 0.185 0.000 1.136 263 V CA -1.169 61.262 62.300 0.218 0.000 1.035 263 V CB 1.872 33.848 31.823 0.255 0.000 1.110 263 V HN 0.567 nan 8.190 nan 0.000 0.450 264 S N 0.904 116.691 115.700 0.145 0.000 2.500 264 S HA 0.742 5.212 4.470 0.000 0.000 0.301 264 S C -0.629 174.042 174.600 0.118 0.000 1.092 264 S CA -0.825 57.444 58.200 0.114 0.000 1.030 264 S CB 1.234 64.483 63.200 0.081 0.000 1.031 264 S HN 0.814 nan 8.310 nan 0.000 0.483 265 L N 3.151 124.443 121.223 0.115 0.000 2.417 265 L HA 0.467 4.807 4.340 0.000 0.000 0.268 265 L C -1.694 175.221 176.870 0.075 0.000 1.158 265 L CA -1.596 53.329 54.840 0.142 0.000 0.819 265 L CB -0.032 42.099 42.059 0.120 0.000 1.112 265 L HN 0.546 nan 8.230 nan 0.000 0.458 266 P HA 0.223 nan 4.420 nan 0.000 0.282 266 P C 0.770 178.068 177.300 -0.004 0.000 1.259 266 P CA -0.661 62.436 63.100 -0.006 0.000 0.826 266 P CB 1.788 33.455 31.700 -0.055 0.000 1.064 267 I N 1.510 122.081 120.570 0.002 0.000 2.142 267 I HA -0.196 3.974 4.170 0.000 0.000 0.240 267 I C 1.681 177.812 176.117 0.024 0.000 1.078 267 I CA 1.802 63.111 61.300 0.015 0.000 1.343 267 I CB -1.235 36.774 38.000 0.015 0.000 1.046 267 I HN 0.489 nan 8.210 nan 0.000 0.405 268 D N 0.287 120.699 120.400 0.020 0.000 2.392 268 D HA -0.092 4.548 4.640 0.000 0.000 0.228 268 D C 1.652 178.001 176.300 0.080 0.000 1.003 268 D CA 0.841 54.872 54.000 0.051 0.000 0.917 268 D CB -0.288 40.557 40.800 0.075 0.000 0.890 268 D HN 0.400 nan 8.370 nan 0.000 0.532 269 S N 0.070 115.787 115.700 0.028 0.000 2.593 269 S HA 0.091 4.561 4.470 0.000 0.000 0.217 269 S C 0.914 175.719 174.600 0.342 0.000 0.966 269 S CA -0.494 57.841 58.200 0.226 0.000 0.914 269 S CB -0.377 62.902 63.200 0.132 0.000 0.776 269 S HN 0.236 nan 8.310 nan 0.000 0.523 270 I N 2.545 123.218 120.570 0.172 0.000 2.390 270 I HA 0.393 4.563 4.170 0.000 0.000 0.283 270 I C -3.004 173.182 176.117 0.114 0.000 1.016 270 I CA -2.693 58.685 61.300 0.130 0.000 1.151 270 I CB 1.606 39.637 38.000 0.051 0.000 1.293 270 I HN -0.131 nan 8.210 nan 0.000 0.458 271 P HA 0.144 nan 4.420 nan 0.000 0.270 271 P C 0.855 178.185 177.300 0.050 0.000 1.242 271 P CA 0.394 63.543 63.100 0.081 0.000 0.768 271 P CB 0.670 32.418 31.700 0.081 0.000 0.820 272 G N 2.419 111.239 108.800 0.033 0.000 2.147 272 G HA2 -0.122 3.838 3.960 0.000 0.000 0.244 272 G HA3 -0.122 3.838 3.960 0.000 0.000 0.244 272 G C 0.498 175.410 174.900 0.020 0.000 1.005 272 G CA -0.287 44.826 45.100 0.021 0.000 0.713 272 G HN 0.848 nan 8.290 nan 0.000 0.515 273 G N -1.128 107.688 108.800 0.026 0.000 2.528 273 G HA2 0.770 4.730 3.960 0.000 0.000 0.289 273 G HA3 0.770 4.730 3.960 0.000 0.000 0.289 273 G C -0.108 174.802 174.900 0.017 0.000 1.192 273 G CA 0.545 45.657 45.100 0.020 0.000 0.921 273 G HN 1.445 nan 8.290 nan 0.000 0.512 274 S N -0.628 115.079 115.700 0.012 0.000 2.537 274 S HA 0.217 4.687 4.470 0.000 0.000 0.271 274 S C 0.561 175.166 174.600 0.008 0.000 1.148 274 S CA -0.609 57.597 58.200 0.010 0.000 0.868 274 S CB 1.496 64.700 63.200 0.008 0.000 1.115 274 S HN 0.607 nan 8.310 nan 0.000 0.461 275 I N 3.761 124.335 120.570 0.008 0.000 2.850 275 I HA 0.075 4.245 4.170 0.000 0.000 0.266 275 I C 1.293 177.413 176.117 0.005 0.000 1.257 275 I CA 1.373 62.678 61.300 0.007 0.000 1.465 275 I CB -0.174 37.830 38.000 0.007 0.000 1.091 275 I HN 0.733 nan 8.210 nan 0.000 0.467 276 L N -0.515 120.711 121.223 0.004 0.000 2.592 276 L HA 0.109 4.449 4.340 0.000 0.000 0.227 276 L C 0.622 177.493 176.870 0.002 0.000 1.127 276 L CA 0.459 55.300 54.840 0.003 0.000 0.884 276 L CB -0.347 41.713 42.059 0.002 0.000 1.065 276 L HN 0.269 nan 8.230 nan 0.000 0.457 277 T N -4.389 110.166 114.554 0.002 0.000 3.416 277 T HA 0.270 4.620 4.350 0.000 0.000 0.245 277 T C -2.048 172.652 174.700 -0.001 0.000 1.081 277 T CA -1.280 60.820 62.100 0.000 0.000 1.190 277 T CB 0.424 69.293 68.868 0.000 0.000 1.068 277 T HN -0.119 nan 8.240 nan 0.000 0.580 278 P HA -0.200 nan 4.420 nan 0.000 0.214 278 P C 1.622 178.919 177.300 -0.004 0.000 1.163 278 P CA 1.486 64.586 63.100 -0.000 0.000 0.889 278 P CB 0.121 31.822 31.700 0.001 0.000 0.790 279 D N -0.626 119.770 120.400 -0.006 0.000 2.194 279 D HA -0.148 4.492 4.640 0.000 0.000 0.204 279 D C 1.863 178.155 176.300 -0.013 0.000 0.964 279 D CA 0.849 54.843 54.000 -0.010 0.000 0.846 279 D CB -0.553 40.241 40.800 -0.010 0.000 0.962 279 D HN 0.123 nan 8.370 nan 0.000 0.490 280 K N 0.863 121.257 120.400 -0.011 0.000 2.103 280 K HA -0.161 4.159 4.320 0.000 0.000 0.207 280 K C 1.451 178.043 176.600 -0.013 0.000 1.048 280 K CA 1.484 57.763 56.287 -0.012 0.000 0.930 280 K CB 0.043 32.538 32.500 -0.008 0.000 0.716 280 K HN 0.017 nan 8.250 nan 0.000 0.444 281 D N 0.485 120.879 120.400 -0.009 0.000 2.123 281 D HA -0.193 4.447 4.640 0.000 0.000 0.196 281 D C 1.965 178.252 176.300 -0.022 0.000 0.992 281 D CA 1.093 55.088 54.000 -0.008 0.000 0.833 281 D CB -0.048 40.750 40.800 -0.003 0.000 0.954 281 D HN 0.197 nan 8.370 nan 0.000 0.455 282 M N 0.769 120.353 119.600 -0.025 0.000 2.059 282 M HA -0.096 4.384 4.480 0.000 0.000 0.259 282 M C 2.024 178.294 176.300 -0.051 0.000 1.072 282 M CA 1.293 56.568 55.300 -0.040 0.000 1.117 282 M CB -1.235 31.345 32.600 -0.033 0.000 1.320 282 M HN 0.080 nan 8.290 nan 0.000 0.408 283 E N 0.078 120.253 120.200 -0.041 0.000 2.267 283 E HA -0.163 4.187 4.350 0.000 0.000 0.197 283 E C 2.020 178.592 176.600 -0.046 0.000 0.998 283 E CA 0.855 57.227 56.400 -0.047 0.000 0.830 283 E CB -0.260 29.418 29.700 -0.037 0.000 0.751 283 E HN 0.525 nan 8.360 nan 0.000 0.491 284 I N 0.582 121.131 120.570 -0.036 0.000 2.163 284 I HA -0.276 3.894 4.170 0.000 0.000 0.240 284 I C 2.430 178.519 176.117 -0.047 0.000 1.081 284 I CA 0.827 62.112 61.300 -0.025 0.000 1.353 284 I CB -0.288 37.710 38.000 -0.003 0.000 1.054 284 I HN 0.139 nan 8.210 nan 0.000 0.407 285 M N 0.254 119.804 119.600 -0.082 0.000 2.149 285 M HA -0.230 4.250 4.480 0.000 0.000 0.261 285 M C 2.171 178.381 176.300 -0.151 0.000 1.064 285 M CA 1.608 56.815 55.300 -0.156 0.000 1.102 285 M CB -1.360 31.107 32.600 -0.221 0.000 1.369 285 M HN 0.296 nan 8.290 nan 0.000 0.408 286 E N 0.123 120.250 120.200 -0.121 0.000 2.409 286 E HA -0.149 4.201 4.350 0.000 0.000 0.198 286 E C 1.008 177.541 176.600 -0.112 0.000 1.024 286 E CA 0.681 57.006 56.400 -0.126 0.000 0.861 286 E CB 0.175 29.811 29.700 -0.106 0.000 0.788 286 E HN 0.414 nan 8.360 nan 0.000 0.521 287 N N -0.256 118.395 118.700 -0.083 0.000 2.184 287 N HA 0.132 4.872 4.740 0.000 0.000 0.206 287 N C -0.538 174.944 175.510 -0.047 0.000 1.151 287 N CA 0.099 53.109 53.050 -0.065 0.000 0.878 287 N CB 0.711 39.171 38.487 -0.046 0.000 1.014 287 N HN 0.111 nan 8.380 nan 0.000 0.512 288 L N 0.910 122.109 121.223 -0.041 0.000 2.334 288 L HA 0.405 4.745 4.340 0.000 0.000 0.275 288 L C 0.738 177.604 176.870 -0.007 0.000 1.036 288 L CA -0.740 54.103 54.840 0.006 0.000 0.807 288 L CB 1.493 43.597 42.059 0.075 0.000 1.231 288 L HN -0.035 nan 8.230 nan 0.000 0.438 289 T N -1.474 113.090 114.554 0.017 0.000 2.909 289 T HA 0.186 4.536 4.350 0.000 0.000 0.289 289 T C 0.969 175.723 174.700 0.090 0.000 1.005 289 T CA -0.752 61.356 62.100 0.014 0.000 1.084 289 T CB 1.446 70.319 68.868 0.007 0.000 0.975 289 T HN 0.610 nan 8.240 nan 0.000 0.509 290 M N 2.880 122.530 119.600 0.084 0.000 2.190 290 M HA -0.085 4.395 4.480 0.000 0.000 0.252 290 M C -1.402 175.033 176.300 0.226 0.000 1.076 290 M CA 1.835 57.246 55.300 0.186 0.000 1.079 290 M CB -2.118 30.552 32.600 0.116 0.000 1.303 290 M HN 0.543 nan 8.290 nan 0.000 0.412 291 P HA -0.209 nan 4.420 nan 0.000 0.216 291 P C 1.168 178.521 177.300 0.088 0.000 1.167 291 P CA 2.283 65.440 63.100 0.096 0.000 0.914 291 P CB -0.308 31.428 31.700 0.060 0.000 0.793 292 E N -1.903 118.352 120.200 0.091 0.000 2.070 292 E HA -0.244 4.106 4.350 0.000 0.000 0.197 292 E C 1.955 178.615 176.600 0.100 0.000 1.004 292 E CA 1.211 57.656 56.400 0.074 0.000 0.805 292 E CB -0.738 29.003 29.700 0.069 0.000 0.744 292 E HN 0.287 nan 8.360 nan 0.000 0.451 293 W N 1.580 122.885 121.300 0.009 0.000 2.338 293 W HA -0.197 4.463 4.660 -0.000 0.000 0.304 293 W C 1.763 178.309 176.519 0.045 0.000 1.212 293 W CA 1.377 58.737 57.345 0.024 0.000 1.264 293 W CB -0.457 29.024 29.460 0.034 0.000 1.142 293 W HN -0.023 nan 8.180 nan 0.000 0.512 294 L N 0.277 121.400 121.223 -0.168 0.000 2.046 294 L HA -0.199 4.141 4.340 0.000 0.000 0.208 294 L C 2.720 179.434 176.870 -0.261 0.000 1.077 294 L CA 1.960 56.614 54.840 -0.310 0.000 0.747 294 L CB -0.959 41.068 42.059 -0.054 0.000 0.896 294 L HN 0.014 nan 8.230 nan 0.000 0.432 295 E N 0.158 120.275 120.200 -0.139 0.000 2.031 295 E HA -0.222 4.128 4.350 0.000 0.000 0.193 295 E C 2.172 178.681 176.600 -0.153 0.000 0.994 295 E CA 1.146 57.481 56.400 -0.109 0.000 0.800 295 E CB 0.116 29.785 29.700 -0.050 0.000 0.752 295 E HN 0.395 nan 8.360 nan 0.000 0.447 296 K N -0.114 120.197 120.400 -0.149 0.000 2.147 296 K HA -0.097 4.223 4.320 0.000 0.000 0.205 296 K C 1.986 178.440 176.600 -0.243 0.000 1.049 296 K CA 0.941 57.143 56.287 -0.141 0.000 0.936 296 K CB -0.060 32.397 32.500 -0.072 0.000 0.722 296 K HN 0.227 nan 8.250 nan 0.000 0.446 297 M N -0.491 118.847 119.600 -0.437 0.000 2.558 297 M HA 0.033 4.513 4.480 0.000 0.000 0.255 297 M C 0.833 176.718 176.300 -0.693 0.000 1.113 297 M CA 0.745 55.642 55.300 -0.672 0.000 1.097 297 M CB -0.317 31.593 32.600 -1.150 0.000 1.426 297 M HN 0.372 nan 8.290 nan 0.000 0.488 298 G N 1.489 110.035 108.800 -0.423 0.000 2.272 298 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 298 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 298 G C -0.840 173.958 174.900 -0.169 0.000 1.067 298 G CA -0.098 44.853 45.100 -0.248 0.000 0.902 298 G HN 0.404 nan 8.290 nan 0.000 0.500 299 Y N 0.200 120.398 120.300 -0.172 0.000 2.341 299 Y HA 0.460 5.010 4.550 -0.000 0.000 0.338 299 Y C 0.954 176.786 175.900 -0.113 0.000 0.965 299 Y CA -2.048 55.960 58.100 -0.153 0.000 1.108 299 Y CB 1.262 39.581 38.460 -0.235 0.000 1.180 299 Y HN 0.407 nan 8.280 nan 0.000 0.458 300 K N 0.576 121.035 120.400 0.099 0.000 2.355 300 K HA 0.308 4.628 4.320 0.000 0.000 0.270 300 K C 0.490 177.118 176.600 0.046 0.000 1.003 300 K CA -0.363 55.952 56.287 0.047 0.000 0.957 300 K CB 1.072 33.590 32.500 0.030 0.000 0.939 300 K HN 0.540 nan 8.250 nan 0.000 0.482 301 S N 1.468 117.192 115.700 0.040 0.000 2.608 301 S HA 0.187 4.657 4.470 0.000 0.000 0.261 301 S C 0.728 175.349 174.600 0.036 0.000 1.314 301 S CA -0.559 57.671 58.200 0.050 0.000 0.992 301 S CB 0.203 63.433 63.200 0.050 0.000 0.935 301 S HN 0.674 nan 8.310 nan 0.000 0.564 302 L N 1.347 122.596 121.223 0.044 0.000 3.154 302 L HA 0.126 4.466 4.340 0.000 0.000 0.280 302 L C 2.179 179.066 176.870 0.029 0.000 1.134 302 L CA 0.302 55.158 54.840 0.027 0.000 1.037 302 L CB -0.294 41.779 42.059 0.024 0.000 1.571 302 L HN 0.713 nan 8.230 nan 0.000 0.576 303 S N 0.881 116.611 115.700 0.050 0.000 2.348 303 S HA 0.065 4.535 4.470 0.000 0.000 0.219 303 S C 1.867 176.488 174.600 0.035 0.000 1.033 303 S CA 0.639 58.867 58.200 0.047 0.000 0.974 303 S CB -0.183 63.061 63.200 0.074 0.000 0.868 303 S HN 0.348 nan 8.310 nan 0.000 0.459 304 A N 3.246 126.092 122.820 0.043 0.000 5.081 304 A HA -0.325 3.995 4.320 0.000 0.000 0.368 304 A C 0.634 178.236 177.584 0.030 0.000 1.534 304 A CA 2.133 54.191 52.037 0.035 0.000 0.697 304 A CB -1.931 17.085 19.000 0.026 0.000 1.537 304 A HN 0.663 nan 8.150 nan 0.000 0.423 305 N N 0.969 119.681 118.700 0.021 0.000 3.112 305 N HA 0.350 5.090 4.740 0.000 0.000 0.270 305 N C 0.276 175.794 175.510 0.013 0.000 1.385 305 N CA 0.370 53.431 53.050 0.019 0.000 0.986 305 N CB 0.554 39.050 38.487 0.015 0.000 1.261 305 N HN 0.596 nan 8.380 nan 0.000 0.495 306 N N 0.583 119.293 118.700 0.017 0.000 2.653 306 N HA -0.277 4.463 4.740 0.000 0.000 0.248 306 N C 0.631 176.129 175.510 -0.021 0.000 1.154 306 N CA 0.871 53.926 53.050 0.009 0.000 0.780 306 N CB -0.691 37.806 38.487 0.017 0.000 1.155 306 N HN 0.570 nan 8.380 nan 0.000 0.570 307 A N -1.128 121.677 122.820 -0.025 0.000 2.259 307 A HA 0.037 4.357 4.320 0.000 0.000 0.212 307 A C 0.462 177.993 177.584 -0.088 0.000 1.178 307 A CA 0.513 52.524 52.037 -0.043 0.000 0.734 307 A CB -0.000 18.984 19.000 -0.026 0.000 0.774 307 A HN 0.187 nan 8.150 nan 0.000 0.481 308 L N 1.080 122.218 121.223 -0.143 0.000 2.287 308 L HA 0.297 4.637 4.340 0.000 0.000 0.287 308 L C 0.556 177.171 176.870 -0.425 0.000 1.022 308 L CA -0.804 53.872 54.840 -0.273 0.000 0.814 308 L CB 1.204 43.066 42.059 -0.328 0.000 1.217 308 L HN 0.353 nan 8.230 nan 0.000 0.420 309 K N 2.846 123.031 120.400 -0.359 0.000 2.120 309 K HA 0.276 4.596 4.320 0.000 0.000 0.245 309 K C -1.222 175.059 176.600 -0.531 0.000 1.024 309 K CA 0.142 56.243 56.287 -0.311 0.000 0.906 309 K CB 0.937 33.353 32.500 -0.141 0.000 1.051 309 K HN 0.254 nan 8.250 nan 0.000 0.491 310 Y N 0.000 120.273 120.300 -0.045 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 310 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 310 Y CB 0.000 38.430 38.460 -0.050 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758